2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid

C14H24BrNO6 — CID 118920759

IUPAC2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)(C)CC(CC(C)(Br)C(=O)O)C(=O)NCCO
InChIInChI=1S/C14H24BrNO6/c1-13(2,12(21)22-4)7-9(10(18)16-5-6-17)8-14(3,15)11(19)20/h9,17H,5-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyFEWVTKXOQISYQJ-UHFFFAOYSA-N
MW382.25 g/mol
LogP0.93
Rot. Bonds9

About 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid

2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid (PubChem CID 118920759) has the molecular formula C14H24BrNO6 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid
PubChem CID118920759
Molecular FormulaC14H24BrNO6
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC Name2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)(C)CC(CC(C)(Br)C(=O)O)C(=O)NCCO
InChIInChI=1S/C14H24BrNO6/c1-13(2,12(21)22-4)7-9(10(18)16-5-6-17)8-14(3,15)11(19)20/h9,17H,5-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyFEWVTKXOQISYQJ-UHFFFAOYSA-N
XLogP0.93
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid?
The IUPAC name of 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid (CID 118920759) is 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid?
The canonical SMILES for 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid is COC(=O)C(C)(C)CC(CC(C)(Br)C(=O)O)C(=O)NCCO.
What is the InChIKey of 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid?
The InChIKey is FEWVTKXOQISYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO6/c1-13(2,12(21)22-4)7-9(10(18)16-5-6-17)8-14(3,15)11(19)20/h9,17H,5-8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid?
2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid has a molecular weight of 382.25 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-hydroxyethylcarbamoyl)-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 118920759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).